CAS 117294-21-0|CAS 11294-21-0|8-Bromo-3,4-dihydronaphthalen-2(1H)-one|8-bromo-3,4-dihydro-1H-naphthalen-2-one|8-bromo-1,2,3,4-tetrahydronaphthalen-2-one|8-BROMO-2-TETRALONE|8-Bromo-3,4-dihydro-1H-n...

General Information

Structure

Molecular Formula

C₁₀H₉BrO

Molecular Mass

225.08186

Exact Mass

223.98367691

Charge

InChI

InChI=1S/C10H9BrO/c11-10-3-1-2-7-4-5-8(12)6-9(7)10/h1-3H,4-6H2

InChIKey

RWEVGLMABSFMKW-UHFFFAOYSA-N

Canonic Smiles

O=C1CCc2c(C1)c(Br)ccc2

Isomeric Smiles

c1ccc2c(c1Br)CC(=O)CC2

Calculated Properties

JChem

Acid pKa

14.604317

H Acceptors

H Donor

LogD (pH = 5.5)

3.015035

LogD (pH = 7.4)

3.015035

Log P

3.015035

Molar Refractivity

51.8044

Polarizability

19.806421

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

8-Bromo-3,4-dihydronaphthalen-2(1H)-one8-BROMO-2-TETRALONE8-Bromo-3,4-dihydro-1H-naphthalen-2-one

IUPAC Traditional name

8-bromo-3,4-dihydro-1H-naphthalen-2-one

IUPAC name

8-bromo-1,2,3,4-tetrahydronaphthalen-2-one

Names and Identifiers

Registration numbers

CAS Number

117294-21-011294-21-0

PubChem SID

162058035

PubChem CID

4136187

MDL Number

MFCD03093390

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• Synonyms

• IUPAC Traditional name

• IUPAC name

Registration numbers

• CAS Number

• PubChem SID

• PubChem CID

• MDL Number

Properties

• Safety Information

• Product Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:53272